MMsINC Database Search


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MMsINC code: MMs01237558

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(CC(=O)N\N=C\c1c2c(ccc1O)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C22H17N3O2S/c26-19-11-10-15-5-1-2-8-17(15)18(19)13-24-25-21(27)14-28-20-9-3-6-16-7-4-12-23-22(16)20/h1-13,26H,14H2,(H,25,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.873 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -6.69046	SlogP: 4.336	Reactive groups: 0

Topological Properties
Globularity: 0.0015077	Sterimol/B1: 2.36563	Sterimol/B2: 2.38425	Sterimol/B3: 3.33753
Sterimol/B4: 6.68807	Sterimol/L: 21.2781

Surface and Volume Properties
Accessible surface: 659.177	Positive charged surface: 371.308	Negative charged surface: 271.262	Volume: 361.375
Hydrophobic surface: 508.14	Hydrophilic surface: 151.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.